1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate

C33H34N4O5 — CID 11801103

About 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate

1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate (PubChem CID 11801103) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate
• PubChem CID: 11801103
• Molecular Formula: C33H34N4O5
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate
• SMILES: Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCC(=O)OCc4ccccc4)ccc3n(C)c12
• InChI: InChI=1S/C33H34N4O5/c1-21-24-14-15-34-31(33(40)35-16-17-36(2)3)26(24)19-27-25-18-23(10-11-28(25)37(4)32(21)27)42-30(39)13-12-29(38)41-20-22-8-6-5-7-9-22/h5-11,14-15,18-19H,12-13,16-17,20H2,1-4H3,(H,35,40)
• InChIKey: HWBMEZKQLKINAP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate?

The IUPAC name of 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate (CID 11801103) is 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate.

What is the SMILES notation for 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate?

The canonical SMILES for 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCC(=O)OCc4ccccc4)ccc3n(C)c12.

What is the InChIKey of 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate?

The InChIKey is HWBMEZKQLKINAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-21-24-14-15-34-31(33(40)35-16-17-36(2)3)26(24)19-27-25-18-23(10-11-28(25)37(4)32(21)27)42-30(39)13-12-29(38)41-20-22-8-6-5-7-9-22/h5-11,14-15,18-19H,12-13,16-17,20H2,1-4H3,(H,35,40).

What are the key properties of 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate?

1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate has a molecular weight of 566.66 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] butanedioate is sourced from PubChem (CID 11801103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).